Data quality metrics extracted from 7h3j.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "5261c0a5fc7c8c3719c93d4e57f0efcb",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 86.238,
    "b": 56.445,
    "c": 32.418,
    "alpha": 90.00,
    "beta": 95.07,
    "gamma": 90.00
  },
  "wavelengths": [0.94056],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.17,1.11],
    "number_observations": 389410,
    "number_observations_unique": 58783,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.119
      },
      {
        "type": "R(meas)",
        "value": 0.129
      },
      {
        "type": "R(pim)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 12.5
      },
      {
        "type": "Completeness",
        "value": 96.3
      },
      {
        "type": "Redundancy",
        "value": 6.6
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.13,1.11],
      "number_observations": 9670,
      "number_observations_unique": 2048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.924
        },
        {
          "type": "R(meas)",
          "value": 2.171
        },
        {
          "type": "R(pim)",
          "value": 0.985
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Redundancy",
          "value": 4.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.333
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):